[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone

C18H25ClN2O4S — CID 78799951

IUPAC[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCCC(O)C3)ccc2Cl)C1
InChIInChI=1S/C18H25ClN2O4S/c1-13-4-2-9-21(11-13)26(24,25)17-10-14(6-7-16(17)19)18(23)20-8-3-5-15(22)12-20/h6-7,10,13,15,22H,2-5,8-9,11-12H2,1H3
InChIKeyXXLJIGMYBWJYKP-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.36
Rot. Bonds3

About [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone

[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 78799951) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID78799951
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC Name[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCCC(O)C3)ccc2Cl)C1
InChIInChI=1S/C18H25ClN2O4S/c1-13-4-2-9-21(11-13)26(24,25)17-10-14(6-7-16(17)19)18(23)20-8-3-5-15(22)12-20/h6-7,10,13,15,22H,2-5,8-9,11-12H2,1H3
InChIKeyXXLJIGMYBWJYKP-UHFFFAOYSA-N
XLogP2.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
2-[4-[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 55489927
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440360
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 47025620
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715
2-chloro-N-(4-chlorophenyl)-5-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 55347547

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 78799951) is [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone is CC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCCC(O)C3)ccc2Cl)C1.
What is the InChIKey of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is XXLJIGMYBWJYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4S/c1-13-4-2-9-21(11-13)26(24,25)17-10-14(6-7-16(17)19)18(23)20-8-3-5-15(22)12-20/h6-7,10,13,15,22H,2-5,8-9,11-12H2,1H3.
What are the key properties of [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone?
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 400.93 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 78799951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).